Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.361 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.021 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density2.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMo(PO3)5 + Mo2P2O11 + O2 |
Band Gap1.741 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 161.1 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 196.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 118.9 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 161.1 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 196.4 |
Al (mp-134) | <1 1 0> | <0 1 0> | 161.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 237.8 |
Au (mp-81) | <1 1 1> | <0 0 1> | 118.9 |
InP (mp-20351) | <1 1 0> | <1 0 -1> | 196.4 |
Au (mp-81) | <1 1 0> | <1 0 -1> | 196.4 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 118.9 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 -1> | 196.4 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
P3W2O13 (mp-767085) | 0.3423 | 0.055 | 3 |
Cr2P3O13 (mp-540528) | 0.3415 | 0.092 | 3 |
Mo2P3O13 (mp-540536) | 0.3286 | 0.009 | 3 |
Mo2P3O13 (mp-704225) | 0.3399 | 0.000 | 3 |
Mo2P3O13 (mp-696006) | 0.3495 | 0.013 | 3 |
LiCr2P3O13 (mp-779318) | 0.4411 | 0.126 | 4 |
CsMo4(PO4)7 (mp-645605) | 0.3720 | 0.000 | 4 |
RbV(PO4)2 (mp-565681) | 0.4130 | 0.000 | 4 |
NaMo2P3O13 (mp-566386) | 0.4498 | 0.000 | 4 |
CsNb(PO4)2 (mp-540750) | 0.4553 | 0.015 | 4 |
CsKMo4(P3O13)2 (mp-699557) | 0.5034 | 0.002 | 5 |
CsVGa(PO5)2 (mp-863295) | 0.6306 | 0.103 | 5 |
RbVGa(PO5)2 (mp-863294) | 0.7211 | 0.133 | 5 |
LiV2S2(O4F3)2 (mp-769600) | 0.7162 | 0.050 | 5 |
Na2Al2S3(Cl4O3)2 (mp-648140) | 0.7292 | 0.017 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Mo_pv P O |
Final Energy/Atom-7.0977 eV |
Corrected Energy-1041.2743 eV
Uncorrected energy = -936.8983 eV
Composition-based energy adjustment (-0.687 eV/atom x 96.0 atoms) = -65.9520 eV
Composition-based energy adjustment (-3.202 eV/atom x 12.0 atoms) = -38.4240 eV
Corrected energy = -1041.2743 eV
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)